MMsINC Database Search


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MMsINC code: MMs02138814

Type: Neutral
Formula: C₁₈H₁₂F₃N

SMILES:

FC(F)(F)c1cc(ccc1)/C(=C/C=C/c1ccccc1)/C#N

InChI:

InChI=1/C18H12F3N/c19-18(20,21)17-11-5-9-15(12-17)16(13-22)10-4-8-14-6-2-1-3-7-14/h1-12H/b8-4+,16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5527 kcal/mol

Physical Properties
Molecular Weight: 299.295 g/mol	logS: -6.20839	SlogP: 5.63728	Reactive groups: 0

Topological Properties
Globularity: 0.0482218	Sterimol/B1: 3.68491	Sterimol/B2: 3.96857	Sterimol/B3: 4.13201
Sterimol/B4: 4.3866	Sterimol/L: 17.2573

Surface and Volume Properties
Accessible surface: 551.133	Positive charged surface: 214.126	Negative charged surface: 337.007	Volume: 276.125
Hydrophobic surface: 383.397	Hydrophilic surface: 167.736

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.